3-(2-bromoacetamido)-N-ethyl-N-phenylbenzamide

• ChemBase ID: 32364
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CBr)c1ccccc1
• InChI: InChI=1S/C17H17BrN2O2/c1-2-20(15-9-4-3-5-10-15)17(22)13-7-6-8-14(11-13)19-16(21)12-18/h3-11H,2,12H2,1H3,(H,19,21)
• InChIKey: RFYKUHAVOOKKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-ethyl-N-phenylbenzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-ethyl-N-phenylbenzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-ethyl-N-phenylbenzamide

Database IDs

• MDL Number: MFCD12026640
• PubChem SID: 160995671
• PubChem CID: 46736685

CALCULATED PROPERTIES

• Acid pKa: 13.321997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2465541
• LogD (pH = 7.4): 3.2465537
• Log P: 3.2465541
• Molar Refractivity: 92.0557 cm^3
• Polarizability: 34.1496 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false